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#include "brains/Snapshot.hpp" |
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#include "integrators/Integrator.hpp" |
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#include "integrators/DLM.hpp" |
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< |
#include "integrators/FluctuatingChargeNVT.hpp" |
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> |
#include "flucq/FluctuatingChargeNVT.hpp" |
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#include "utils/simError.h" |
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namespace OpenMD { |
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painCave.isFatal = 1; |
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simError(); |
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} |
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// set the status, sample, and thermal kick times |
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if (simParams->haveSampleTime()){ |
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sampleTime = simParams->getSampleTime(); |
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sampleTime = simParams->getRunTime(); |
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statusTime = sampleTime; |
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} |
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if (simParams->haveStatusTime()){ |
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statusTime = simParams->getStatusTime(); |
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} |
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< |
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> |
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if (simParams->haveThermalTime()){ |
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thermalTime = simParams->getThermalTime(); |
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} else { |
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thermalTime = simParams->getRunTime(); |
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} |
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if (!simParams->getUseInitalTime()) { |
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currentSnapshot_->setTime(0.0); |
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} |
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if (simParams->haveResetTime()) { |
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needReset = true; |
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resetTime = simParams->getResetTime(); |
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} |
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// Create a default ForceManager: If the subclass wants to use |
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// a different ForceManager, use setForceManager |
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forceMan_ = new ForceManager(info); |
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> |
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// check for the temperature set flag (velocity scaling) |
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if (simParams->haveTempSet()) { |
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needVelocityScaling = simParams->getTempSet(); |
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} |
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} |
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> |
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// Create a default a velocitizer: If the subclass wants to use |
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// a different velocitizer, use setVelocitizer |
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velocitizer_ = new Velocitizer(info); |
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|
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< |
if (simParams->haveUseRNEMD()) { |
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< |
if (simParams->getUseRNEMD()) { |
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> |
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> |
if (simParams->getRNEMDParameters()->haveUseRNEMD()) { |
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> |
if (simParams->getRNEMDParameters()->getUseRNEMD()) { |
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// Create a default a RNEMD. |
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rnemd_ = new RNEMD(info); |
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useRNEMD = simParams->getUseRNEMD(); |
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< |
if (simParams->haveRNEMD_exchangeTime()) { |
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RNEMD_exchangeTime = simParams->getRNEMD_exchangeTime(); |
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> |
useRNEMD = simParams->getRNEMDParameters()->getUseRNEMD(); |
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> |
if (simParams->getRNEMDParameters()->haveExchangeTime()) { |
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> |
RNEMD_exchangeTime = simParams->getRNEMDParameters()->getExchangeTime(); |
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} |
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} |
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} |
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< |
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> |
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rotAlgo_ = new DLM(); |
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rattle_ = new Rattle(info); |
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flucQ_ = new FluctuatingChargeNVT(info); |
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> |
forceMan_->initialize(); |
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> |
flucQ_ = new FluctuatingChargeNVT(info, forceMan_); |
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} |
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Integrator::~Integrator(){ |
